4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-pyridin-3-ylbenzamide

C29H28N10O3 — CID 68639799

IUPAC4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-pyridin-3-ylbenzamide
SMILESCCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)Nc5cccnc5)cc4)cc3)nc21
InChIInChI=1S/C29H28N10O3/c1-2-39-27-24(36-37-39)26(38-14-16-42-17-15-38)34-25(35-27)19-5-9-21(10-6-19)32-29(41)33-22-11-7-20(8-12-22)28(40)31-23-4-3-13-30-18-23/h3-13,18H,2,14-17H2,1H3,(H,31,40)(H2,32,33,41)
InChIKeyACEFVPSHJCFFSK-UHFFFAOYSA-N
MW564.61 g/mol
LogP4.04
Rot. Bonds7

About 4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-pyridin-3-ylbenzamide

4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-pyridin-3-ylbenzamide (PubChem CID 68639799) has the molecular formula C29H28N10O3 and a molecular weight of 564.61 g/mol. Its IUPAC name is 4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-pyridin-3-ylbenzamide.

Molecular Properties

Compound Name4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-pyridin-3-ylbenzamide
PubChem CID68639799
Molecular FormulaC29H28N10O3
Molecular Weight564.61 g/mol
Exact Mass564.23
IUPAC Name4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-pyridin-3-ylbenzamide
SMILESCCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)Nc5cccnc5)cc4)cc3)nc21
InChIInChI=1S/C29H28N10O3/c1-2-39-27-24(36-37-39)26(38-14-16-42-17-15-38)34-25(35-27)19-5-9-21(10-6-19)32-29(41)33-22-11-7-20(8-12-22)28(40)31-23-4-3-13-30-18-23/h3-13,18H,2,14-17H2,1H3,(H,31,40)(H2,32,33,41)
InChIKeyACEFVPSHJCFFSK-UHFFFAOYSA-N
XLogP4.04
TPSA152.08 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.61
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-(pyridin-4-ylmethyl)benzamide
CID 68637907
4-[[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]carbamoylamino]-N-pyridin-3-ylbenzamide
CID 67021839
1-[4-[3-[(1-benzylazetidin-3-yl)methyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-phenylurea
CID 68641598
2-[5-[3-(hydroxymethyl)phenyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]-N-pyridin-3-ylacetamide
CID 68639132
1-[4-[3-[[1-[(4-fluorophenyl)methyl]azetidin-3-yl]methyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-phenylurea
CID 68629491
1-[4-(methanesulfonamido)phenyl]-3-[4-(7-morpholin-4-yl-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]urea
CID 68639445
4-[5-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-3-yl]piperidine-1-carboxylic acid
CID 68629876
1-[4-[4-morpholin-4-yl-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea
CID 165390423
1-[4-[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea
CID 25260600
N-[4-[[4-[7-(2-methyl-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]acetamide
CID 67514586
ethyl 5-ethoxy-2-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-6-morpholin-4-ylpyrimidine-4-carboxylate
CID 70975255
5-ethoxy-6-morpholin-4-yl-2-[4-(propan-2-ylcarbamoylamino)phenyl]pyrimidine-4-carboxylic acid
CID 122614590

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-pyridin-3-ylbenzamide?
The IUPAC name of 4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-pyridin-3-ylbenzamide (CID 68639799) is 4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-pyridin-3-ylbenzamide.
What is the SMILES notation for 4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-pyridin-3-ylbenzamide?
The canonical SMILES for 4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-pyridin-3-ylbenzamide is CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)Nc5cccnc5)cc4)cc3)nc21.
What is the InChIKey of 4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-pyridin-3-ylbenzamide?
The InChIKey is ACEFVPSHJCFFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N10O3/c1-2-39-27-24(36-37-39)26(38-14-16-42-17-15-38)34-25(35-27)19-5-9-21(10-6-19)32-29(41)33-22-11-7-20(8-12-22)28(40)31-23-4-3-13-30-18-23/h3-13,18H,2,14-17H2,1H3,(H,31,40)(H2,32,33,41).
What are the key properties of 4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-pyridin-3-ylbenzamide?
4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-pyridin-3-ylbenzamide has a molecular weight of 564.61 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-pyridin-3-ylbenzamide is sourced from PubChem (CID 68639799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).